2-[6-butyl-2-methyl-4-oxo-5-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]acetic acid

C26H26N4O5 — CID 136622386

IUPAC2-[6-butyl-2-methyl-4-oxo-5-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]acetic acid
SMILESCCCCc1c(Cc2ccc(-c3ccccc3-c3noc(=O)[nH]3)cc2)c(=O)nc(C)n1CC(=O)O
InChIInChI=1S/C26H26N4O5/c1-3-4-9-22-21(25(33)27-16(2)30(22)15-23(31)32)14-17-10-12-18(13-11-17)19-7-5-6-8-20(19)24-28-26(34)35-29-24/h5-8,10-13H,3-4,9,14-15H2,1-2H3,(H,31,32)(H,28,29,34)
InChIKeyABZAGHJJIOXBNH-UHFFFAOYSA-N
MW474.52 g/mol
LogP3.58
Rot. Bonds9

About 2-[6-butyl-2-methyl-4-oxo-5-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]acetic acid

2-[6-butyl-2-methyl-4-oxo-5-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]acetic acid (PubChem CID 136622386) has the molecular formula C26H26N4O5 and a molecular weight of 474.52 g/mol. Its IUPAC name is 2-[6-butyl-2-methyl-4-oxo-5-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[6-butyl-2-methyl-4-oxo-5-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]acetic acid
PubChem CID136622386
Molecular FormulaC26H26N4O5
Molecular Weight474.52 g/mol
Exact Mass474.19
IUPAC Name2-[6-butyl-2-methyl-4-oxo-5-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]acetic acid
SMILESCCCCc1c(Cc2ccc(-c3ccccc3-c3noc(=O)[nH]3)cc2)c(=O)nc(C)n1CC(=O)O
InChIInChI=1S/C26H26N4O5/c1-3-4-9-22-21(25(33)27-16(2)30(22)15-23(31)32)14-17-10-12-18(13-11-17)19-7-5-6-8-20(19)24-28-26(34)35-29-24/h5-8,10-13H,3-4,9,14-15H2,1-2H3,(H,31,32)(H,28,29,34)
InChIKeyABZAGHJJIOXBNH-UHFFFAOYSA-N
XLogP3.58
TPSA131.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[6-butyl-2-methyl-4-oxo-5-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]acetic acid with MolForge

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Related Compounds

CID 162167558
CID 162167558
potassium;3-[2-[4-[[4-butyl-1-(cyclohexylmethyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one;hydride
CID 173053131
2-butyl-5-chloro-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 135723840
3-[2-[4-[(4-butyl-2-methoxy-6-oxo-1-phenylpyrimidin-5-yl)methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 135955811
3-[2-[4-[[4-butyl-1-(3,4-dimethylphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 135955812
potassium;3-[2-[4-[(1-benzyl-4-butyl-2-methoxy-6-oxopyrimidin-5-yl)methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one;hydride
CID 173053205
3-[2-[4-[(4-amino-2-methyl-6-propylpyrimidin-5-yl)methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 143886498
3-[2-[4-[[2-methyl-1-[(4-methylsulfinylphenyl)methyl]-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 136601129
2-butyl-5-(4-fluorophenyl)-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde
CID 136642854
sodium;3-[2-[4-[[4-butyl-1-(4-ethoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one;hydride
CID 173053057
CID 172803114
CID 172803114
3-[2-[4-[[2-butyl-5-[[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl]-4-methyl-6-oxopyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 153392688

Frequently Asked Questions

What is the IUPAC name of 2-[6-butyl-2-methyl-4-oxo-5-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]acetic acid?
The IUPAC name of 2-[6-butyl-2-methyl-4-oxo-5-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]acetic acid (CID 136622386) is 2-[6-butyl-2-methyl-4-oxo-5-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]acetic acid.
What is the SMILES notation for 2-[6-butyl-2-methyl-4-oxo-5-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]acetic acid?
The canonical SMILES for 2-[6-butyl-2-methyl-4-oxo-5-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]acetic acid is CCCCc1c(Cc2ccc(-c3ccccc3-c3noc(=O)[nH]3)cc2)c(=O)nc(C)n1CC(=O)O.
What is the InChIKey of 2-[6-butyl-2-methyl-4-oxo-5-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]acetic acid?
The InChIKey is ABZAGHJJIOXBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O5/c1-3-4-9-22-21(25(33)27-16(2)30(22)15-23(31)32)14-17-10-12-18(13-11-17)19-7-5-6-8-20(19)24-28-26(34)35-29-24/h5-8,10-13H,3-4,9,14-15H2,1-2H3,(H,31,32)(H,28,29,34).
What are the key properties of 2-[6-butyl-2-methyl-4-oxo-5-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]acetic acid?
2-[6-butyl-2-methyl-4-oxo-5-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]acetic acid has a molecular weight of 474.52 g/mol, XLogP of 3.58, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-butyl-2-methyl-4-oxo-5-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]acetic acid is sourced from PubChem (CID 136622386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).